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CIF file

# This CIF file was created by TO_anneal version 1.007

data_135_1_4_bgbmin.cif
# energy = 0.001420
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.0607
_cell_length_b           9.0607
_cell_length_c           8.1287
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21536 0.05695 0.18755
O O_11_1 0.36723 0.13277 0.25000
O O_11_2 0.23595 0.00004 0.00000
O O_11_3 0.08222 0.17627 0.19497

_iza_sc_Energy_eV_TO2 = 0.001420

_iza_sc_FrameworkDensity = 23.976115

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 11 9.060656568 8.128713800 0.215358062 0.056954080 0.187546861 0.132765576 0.235951579 0.000035338 0.082220467 0.176270167 0.194965286 0.001420379
# Graph Descriptor
# 135
# 1
# 0 
# 3
# 0 13 0
# 0 18 0
# 0 19 0

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135_1_4 Dupes Run TOTOPOL

CIF file